BIIB021

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
BIIB021
Accession Number
DB12359
Type
Small Molecule
Groups
Investigational
Description

BIIB021 has been investigated for the treatment of Tumors and Lymphoma.

Structure
Thumb
Synonyms
Not Available
External IDs
BIIB 021 / BIIB-021 / CNF2024
Product Ingredients
IngredientUNIICASInChI Key
Biib021 Mesylate389JLN330H1225041-97-3QQYUAUPJJLOCHU-UHFFFAOYSA-N
Categories
UNII
851B9FQ7Q0
CAS number
848695-25-0
Weight
Average: 318.762
Monoisotopic: 318.099586839
Chemical Formula
C14H15ClN6O
InChI Key
QULDDKSCVCJTPV-UHFFFAOYSA-N
InChI
InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
IUPAC Name
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,9-dihydro-1H-purin-2-imine
SMILES
COC1=C(C)C=NC(CN2C=NC3=C(Cl)NC(=N)N=C23)=C1C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16736529
PubChem Substance
347828612
ChemSpider
10630347
BindingDB
20800
ChEBI
90687
ChEMBL
CHEMBL467399
HET
94M
PDB Entries
3o6o / 3qdd / 4z1g

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAdvanced Solid Tumors2
1CompletedTreatmentCancer, Breast1
1CompletedTreatmentMalignant Lymphomas / Tumors1
1TerminatedTreatmentB-Cell Chronic Lymphocytic Leukemia1
2CompletedTreatmentCancer, Breast1
2CompletedTreatmentGIST1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.099 mg/mLALOGPS
logP1.58ALOGPS
logP1.31ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)6.14ChemAxon
pKa (Strongest Basic)10.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.96 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity104.86 m3·mol-1ChemAxon
Polarizability31.84 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Purines and purine derivatives
Alternative Parents
Methylpyridines / Halopyrimidines / Aminopyrimidines and derivatives / Alkyl aryl ethers / N-substituted imidazoles / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 2 more
Substituents
Purine / Alkyl aryl ether / Aminopyrimidine / Methylpyridine / Halopyrimidine / Aryl chloride / Aryl halide / Pyrimidine / Pyridine / N-substituted imidazole
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:04 / Updated on June 04, 2019 07:37